N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide

C36H47FN6O4 — CID 158318223

IUPACN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C36H47FN6O4/c1-7-24(2)32(44)40-31(36(3,4)5)35(47)43-20-28(39-33(45)26-11-9-8-10-12-26)19-29(43)21-42(34(46)30-22-41(6)23-38-30)18-17-25-13-15-27(37)16-14-25/h8-16,22-24,28-29,31H,7,17-21H2,1-6H3,(H,39,45)(H,40,44)/t24-,28+,29+,31-/m1/s1
InChIKeyVHAWPIKHNDBPEK-CSLKCKJJSA-N
MW646.81 g/mol
LogP4.22
Rot. Bonds12

About N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide

N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide (PubChem CID 158318223) has the molecular formula C36H47FN6O4 and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
PubChem CID158318223
Molecular FormulaC36H47FN6O4
Molecular Weight646.81 g/mol
Exact Mass646.36
IUPAC NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C36H47FN6O4/c1-7-24(2)32(44)40-31(36(3,4)5)35(47)43-20-28(39-33(45)26-11-9-8-10-12-26)19-29(43)21-42(34(46)30-22-41(6)23-38-30)18-17-25-13-15-27(37)16-14-25/h8-16,22-24,28-29,31H,7,17-21H2,1-6H3,(H,39,45)(H,40,44)/t24-,28+,29+,31-/m1/s1
InChIKeyVHAWPIKHNDBPEK-CSLKCKJJSA-N
XLogP4.22
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.81
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide (CID 158318223) is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C.
What is the InChIKey of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The InChIKey is VHAWPIKHNDBPEK-CSLKCKJJSA-N. The full InChI is InChI=1S/C36H47FN6O4/c1-7-24(2)32(44)40-31(36(3,4)5)35(47)43-20-28(39-33(45)26-11-9-8-10-12-26)19-29(43)21-42(34(46)30-22-41(6)23-38-30)18-17-25-13-15-27(37)16-14-25/h8-16,22-24,28-29,31H,7,17-21H2,1-6H3,(H,39,45)(H,40,44)/t24-,28+,29+,31-/m1/s1.
What are the key properties of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide has a molecular weight of 646.81 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 158318223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).